butafenacil_CONF313_octanol

Title:	butafenacil_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364909
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF313_octanol
Cl	3.365391	-3.242817	-0.176025
F	-6.607424	0.243533	0.689127
F	-6.229741	1.630588	-0.921313
F	-6.843059	-0.378204	-1.345563
O	3.752201	-0.380940	-0.037942
O	3.211594	1.916339	1.093763
O	-1.733243	0.266684	1.335452
O	-2.481908	-2.247965	-2.358857
O	4.718129	3.000581	-0.158047
O	2.543095	0.789297	-1.504542
N	-2.100291	-0.996415	-0.504985
N	-3.769347	0.427468	0.350748
C	4.810936	0.596055	-0.029469
C	-0.772066	-1.511808	-0.411085
C	-4.645154	-0.086592	-0.571774
C	-2.488145	-0.079547	0.456306
C	5.602789	0.570716	-1.325484
C	5.697371	0.204714	1.148737
C	1.611652	-1.174776	-0.567559
C	0.308164	-0.696109	-0.682659
C	-2.910735	-1.471348	-1.532172
C	-4.268397	-0.986610	-1.492154
C	4.233243	1.982316	0.261343
C	-0.573589	-2.834689	-0.052133
C	2.684392	-0.164866	-0.780199
C	1.800634	-2.517207	-0.234215
C	-4.105225	1.473912	1.321215
C	0.711987	-3.340365	0.013663
C	-6.093634	0.360341	-0.535426
C	2.548426	3.133955	1.481078
C	3.236288	3.776667	2.638185
C	2.669409	3.906309	3.830629
H	5.034703	0.919896	-2.185189
H	6.489466	1.196404	-1.231476
H	5.941501	-0.446575	-1.523412
H	6.141071	-0.775680	0.973181
H	6.508387	0.923838	1.258259
H	5.141445	0.170580	2.085488
H	0.145416	0.335163	-0.967974
H	-4.955099	-1.389717	-2.219470
H	-1.412629	-3.480228	0.172967
H	-4.411396	1.045576	2.273706
H	-3.231761	2.097267	1.480502
H	-4.884277	2.123705	0.943681
H	0.865025	-4.380626	0.265843
H	1.537149	2.829700	1.748281
H	2.486062	3.809327	0.625458
H	4.237317	4.161114	2.469129
H	3.181940	4.396490	4.648476
H	1.670174	3.537416	4.033113

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.725793
F2	C29	1.333100
F3	C29	1.334527
F4	C29	1.327934
O5	C13	1.440663
O5	C25	1.318275
O6	C30	1.439581
O6	C23	1.319486
O7	C16	1.209401
O8	C21	1.212615
O9	C23	1.203273
O10	C25	1.206261
N11	C14	1.427806
N11	C21	1.391939
N11	C16	1.383892
N12	C15	1.371985
N12	C16	1.381914
N12	C27	1.466174
C13	C18	1.525478
C13	C17	1.518989
C13	C23	1.529713
C14	C24	1.385010
C14	C20	1.380585
C15	C29	1.516300
C15	C22	1.341297
C17	H33	1.087999
C17	H35	1.090313
C17	H34	1.089275
C18	H37	1.089441
C18	H38	1.089826
C18	H36	1.090349
C19	C25	1.488592
C19	C26	1.396049
C19	C20	1.393360
C20	H39	1.082319
C21	C22	1.442158
C22	H40	1.078445
C24	C28	1.383020
C24	H41	1.082303
C26	C28	1.387150
C27	H44	1.082444
C27	H43	1.084842
C27	H42	1.088325
C28	H45	1.081276
C30	C31	1.491687
C30	H47	1.091834
C30	H46	1.089335
C31	H48	1.085559
C31	C32	1.326681
C32	H49	1.082515
C32	H50	1.084229

Solvation input


CPCM Dielectric	-0.04448322Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81432534	Eh
Nuclear Repulsion	3513.69601701	Eh
Electronic Energy	-5607.51034234	Eh
One Electron Energy	-9864.60251643	Eh
Two Electron Energy	4257.09217408	Eh
Potential Energy	-4180.62280809	Eh
Kinetic Energy	2086.80848275	Eh
Virial Ratio	2.00335720
Dispersion correction	-0.027251673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.11298	-44.90105	-1.78807
y	19.30462	-19.31912	-0.01450
z	15.99068	-13.99787	1.99281
μ [Debye]			6.80552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81432534	Eh
Final Single Point Energy	-2093.84157701
CPCM Dielectric	-0.04448322	Eh
Nuclear Repulsion	3513.69601701	Eh
Dispersion correction	-0.027251673	Eh

Report data

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